3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethynyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide

C39H37N7O6S — CID 118256828

About 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethynyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide

3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethynyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (PubChem CID 118256828) has the molecular formula C39H37N7O6S and a molecular weight of 731.83 g/mol. Its IUPAC name is 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethynyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethynyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
• PubChem CID: 118256828
• Molecular Formula: C39H37N7O6S
• Molecular Weight: 731.83 g/mol
• Exact Mass: 731.25
• IUPAC Name: 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethynyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccc(C#Cc3cnc(N)c(CO)c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C39H37N7O6S/c1-50-33-15-8-27(9-16-33)23-45(24-28-10-17-34(51-2)18-11-28)53(48,49)36-6-4-5-31(14-7-30-21-32(26-47)38(40)41-22-30)37(36)39-42-44-46(43-39)25-29-12-19-35(52-3)20-13-29/h4-6,8-13,15-22,47H,23-26H2,1-3H3,(H2,40,41)
• InChIKey: WCVCCRHKUVSNBD-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 167.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.83
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethynyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?

The IUPAC name of 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethynyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (CID 118256828) is 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethynyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.

What is the SMILES notation for 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethynyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?

The canonical SMILES for 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethynyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccc(C#Cc3cnc(N)c(CO)c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethynyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?

The InChIKey is WCVCCRHKUVSNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N7O6S/c1-50-33-15-8-27(9-16-33)23-45(24-28-10-17-34(51-2)18-11-28)53(48,49)36-6-4-5-31(14-7-30-21-32(26-47)38(40)41-22-30)37(36)39-42-44-46(43-39)25-29-12-19-35(52-3)20-13-29/h4-6,8-13,15-22,47H,23-26H2,1-3H3,(H2,40,41).

What are the key properties of 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethynyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?

3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethynyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide has a molecular weight of 731.83 g/mol, XLogP of 4.67, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethynyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 118256828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).